2-[4-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]phenol

• ChemBase ID: 352282
• Molecular Formular: C26H29N5O2S
• Molecular Mass: 475.60576
• Monoisotopic Mass: 475.20419619
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C26H29N5O2S/c1-16-22-24(27-14-19-13-17-6-7-18(19)12-17)28-15-29-25(22)34-23(16)26(33)31-10-8-30(9-11-31)20-4-2-3-5-21(20)32/h2-7,15,17-19,32H,8-14H2,1H3,(H,27,28,29)/t17-,18+,19-/m1/s1
• InChIKey: BEINLKKCSGJKNP-CEXWTWQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]phenol
• IUPAC Traditional name: 2-[4-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]phenol
• Synonyms: 2-{4-[(4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1981945
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1552444
• LogD (pH = 7.4): 4.1563797
• Log P: 4.157091
• Molar Refractivity: 138.3045 cm^3
• Polarizability: 50.82019 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.56
• LOG S: -6.93
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5